Mardi 25/06/2024: Dexuan Xie (University of Wisconsin-Milwaukee). Title: Nonlocal Dielectric Continuum Modeling and Finite Element Computing for Protein Electrostatics
Lundi 03/06/2024: David Tew (University of Oxford). Title: Coupled-cluster in solids
Lundi 13/05/2024: Artur Izmaylov (University of Toronto Scarborough). Title: Quantum computing for quantum chemistry
Lundi 25/03/2024: Maen Salman (LKB, Sorbonne Université). Title: QED corrections with Gaussian-based calculations suited for molecular relativistic simulations
Lundi 26/02/2024: Marie Labeye (ENS). Title: Theoretical approach of strong-field light-matter interaction
Lundi 12/02/2024: Luca Nenna (Institut mathématiques d’Orsay, Université Paris-Saclay). Title: Sparse approximation of the Lieb functional: an Optimal Transport point of view
Lundi 29/01/2024: Xue Quan (Beijing Normal University). Title: A Finite Element Configuration Interaction Method for Wigner Localization
Jeudi 16/01/2024: Laura Grazioli (Mainz University). Title: Challenges in the Calculation of Properties in a Magnetic Field using Coupled-Cluster and Unitary Coupled-Cluster Theory
Lundi 04/12/2023: Margaret Blazhynska (LCT, Sorbonne Université). Title: Modeling and Standard Binding Free Energy Calculations of Complex Biological Objects
Lundi 20/11/2023: Salma Lahbabi (ENSEM-UHIIC & UM6P-CC). Title: Stability of matter with self-generated magnetic field
Lundi 23/10/2023: Nicolas Tancogne-Dejean (Max Planck Institute for the Structure and Dynamics of Matter). Title: Ab initio description of high-harmonic generation in solids
Lundi 09/10/2023: Thomas Plé (LCT, Sorbonne Université). Title: Force-Field-enhanced E(3) equivariant neural networks for general, reliable and reactive molecular dynamics simulations
Jeudi 28/09/2023: Muhammad Hassan (LJLL, Sorbonne Université). Title: Band Structure Calculations for Crystalline Materials using an Operator Modification Approach
Vendredi 30/06/2023: Jason Kaye (Flatiron Institute). Title: An automatic, high-order, adaptive algorithm for Brillouin zone integration.
Vendredi 26/05/2023: Alfred Kirsch et Eloïse Letournel (CERMICS, Ecole des Ponts). Title: A mathematical analysis of Density Matrix Embedding Theory.
Vendredi 28/04/2023: Maria Hellgren (IMPMC, Sorbonne Université). Title: Exact-exchange vertex for accurate correlation energies in solids.
Vendredi 14/04/2023: Michael Plum (Karlsruhe Institute of Technology). Title: Computer-assisted proofs for elliptic problems on bounded and unbounded domains.
Vendredi 24/03/2023: Jack Thomas (Laboratoire de Mathématiques d’Orsay). Title: Body-ordered approximations of atomic properties.
Vendredi 10/03/2023: 1) Timothée Audinet (Sorbonne Université). Title: One-dimensional model for relativistic quantum chemistry; 2) Lambert Theisen (Universität Stuttgart). Title: A Two-Level Domain Decomposition Method for Periodic Schrödinger Eigenstates in Anisotropically Expanding Domains.
Vendredi 24/02/2023: Saad Yalouz (Université de Strasbourg). Title: Quantum computing to describe properties of correlated many-body systems: from quantum chemistry to condensed matter physics.
Vendredi 10/02/2023: Clotilde Fermanian-Kammerer (LAMA, Université Paris-Est Créteil Val de Marne). Title: Semiclassical gaussian states and dynamical approximation of quantum systems.
Vendredi 27/01/2023: Emmanuel Fromager (LCQ, Université de Strasbourg). Title: A non-Hermitian approach to the representability issue of density-matrix embedding theory.
Vendredi 13/01/2023: Pier Paolo Poier (LCT, Sorbonne Université). Title: Recent advances in many-body dispersion modeling: scalability and accuracy improvements.
Vendredi 16/12/2022: 1) Guillaume Grente (Université de Strasbourg). Title: N-centered DFT formalism for the study of charged excitations; 2) Siwar Badreddine (Inria Paris). Title: Block structures in the tensor train representation of the quantum chemical Hamiltonian in the presence of symmetries.
Vendredi 02/12/2022: Fabien Gatti (ISMO, Université Paris-Saclay). Title: Introduction to the Multi-Configuration Time-Dependent Hartree (MCTDH) method.
Vendredi 18/11/2022: David Gontier (CEREMADE, Université Paris-Dauphine). Title: Density Functional Theory for two-dimensional homogeneous materials.
Vendredi 17/11/2022: Filippo Lipparini (Université de Pise). Title: Energies, structures, and properties with quadratically convergent CASSCF calculations with the Cholesky decomposition of the two-electron integrals.
Vendredi 28/10/2022: Muhammad Hassan (LJLL, Sorbonne Université). Title: A New Well-Posedness Analysis for the Single-Reference Coupled Cluster Method.
Vendredi 18/10/2022: Susi Lehtola (Université d’Helsinki). Title: Automatic generation of auxiliary basis sets for density fitting.
Vendredi 04/10/2022: Ivan Duchemin (CEA Grenoble). Title: All-electron GW calculations on complex systems.
Vendredi 30/09/2022: Fabian Faulstish (UC Berkeley). Title: On the pure state v-representability of Density Matrix Embedding Theory.
Vendredi 18/02/2022: Matthew Colbrook. Title: ResDMD: Rigorous data-driven computation of spectral properties of Koopman operators for dynamical systems.
Vendredi 04/02/2022: Jessica Bowles. Title: Determination of Vibrational Circular Dichroism spectra of fluxional molecules through classical polarisable molecular dynamics.
Vendredi 21/01/2022: Pascal Pernot. Title: Prediction uncertainty in Computational Chemistry.
Vendredi 15/01/2022: Giuseppe Di Molfetta (Aix-Marseille University). Title: Quantum Walks, limits, and transport equations.
Vendredi 07/01/2022: Antoine Tilloy.
Vendredi 17/12/2021: Sever Hirstoaga. Title: A reduced model-based parareal algorithm for some highly oscillating differential equations.
Vendredi 18/12/2020: Paul Bergold (TU Munich). Title: The Gaussian wave packet transform via quadrature rules and its application for simulations of quantum dynamics.
Lundi 13/12/2021: Luigi Genovese. Title: Impact of open boundaries on the analytic structure of the susceptibility: consequences on the computational treatment of linear response in molecular systems.
Vendredi 10/12/2021: Une soutenance de thèse liée aux thématiques du séminaire. Robert Benda (http://www.theses.fr/s251424).
Vendredi 04/12/2020: Stephan Fritzsche (U Jena). Title: A community platform for just atomic calculations (JAC).
Vendredi 16/10/2020: 1) Gaspard Kemlin (CERMICS). Title: Analysis of SCF and minimization algorithms for electronic structure; 2) Théo Jaffrelot Inizan (LCT). Title: Supercomputer-Driven Unsupervised Adaptive Sampling of SARS-CoV-2 Main Protease and Spike.
Vendredi 01/10/2021: Mi-Song Dupuy (LJLL, Sorbonne Université). Title: Dissociation exacte de H_2 dans le modèle RPA.
Vendredi 03/07/2020: 1) Pierre Monmarché (LJLL & LCT). Title: Velocity jumps: an alternative to multi-time step integrators; 2) Michael Herbst (CERMICS). Title: Insight-driven design of novel SCF preconditioning strategies for mixed systems: A DFTK case study.
Vendredi 13/03/2020: Jeremy Weisman (LCT & LJLL). Title: Acceleration of molecular dynamics methods using velocity jump processes.
Vendredi 28/02/2020: Benjamin Rotenberg (PHENIX). Title: Use the force! Reduced variance estimators for radial distribution functions, generic 3D densities, and (local) transport coefficients.
Jeudi 27/02/2020: Philipp Schleich. Title: How to solve a Linear System using a Quantum Computer.
Vendredi 07/02/2020: Virginie Ehrlacher (CERMICS). Title: Moment-constrained optimal transport problem: application to quantum chemistry.
Vendredi 24/01/2020: Mathieu Lewin (Université Paris Dauphine). Title: A mathematical proof of the LDA in DFT.
Lundi 16/12/2019: Thomas Kühne (Paderborn University). Title: Approximate computing in linear-scaling ab-initio molecular dynamics simulations.
Vendredi 13/12/2019: Journée sur le langage Julia organisée par Michael Herbst.
Mardi 26/11/2019: Yugi Sujita (RIKEN). Title: Development of GENESIS software for biomolecular simulations in cellular environments.
Vendredi 15/11/2019:, Daniele Loco (Sorbonne Université). Title: A “Minimum Image Convention” approach to long-range electrostatic in polarizable Hybrid Quantum/Classical Molecular Dynamics.
Lundi 07/10/2019 au mercredi 09/10/2019: Kick-off meeting of the ERC project EMC2.
Vendredi 30/08/2019: Zsuzsanna Tóth (University of Chemistry and Technology of Prague). Title: Hartree-Fock instability: Finding initial guess for UHF iteration.
Vendredi 14/06/2019: Gabriel Stoltz (CERMICS, ENPC). Title: Hybrid Monte Carlo methods for sampling probability measures on submanifolds.
Vendredi 07/06/2019: Israel Michael Sigal (University of Toronto). Title: On effective equations of quantum physics.
Vendredi 24/05/2019: Jeremy Dalphin (Sorbonne Université). Title: On the Computation of Maximal Probability Domains (MPDs) in Quantum Chemistry.
Vendredi 10/05/2019: Federica Agostini (LCP, Université Paris-Sud). Title: Dynamics of electrons and nuclei in molecules: Beyond the Born-Oppenheimer approximation.
Vendredi 19/04/2019: Éric Cancès (ENPC). Title: Seconde session sur l’informatique quantique.
Vendredi 05/04/2019: Martin Weigt (LCQB, Sorbonne Université). Title: Data-driven models of protein sequence landscapes: inference, 3D structure prediction, and protein design.
Vendredi 22/03/2019: Simon Huppert (INSP, Sorbonne Université). Title: Utilisation du bain thermique quantique pour la simulation des effets quantiques nucléaires.
Vendredi 08/03/2019: David Perahia (ENS Paris-Saclay) et Mauricio Costa (Fondation Oswaldo-Cruz). Title: Exploration étendue des conformations des macromolécules biologiques par excitation cinétique des modes normaux de basse fréquence.
Vendredi 22/02/2019: Éric Cancès (ENPC). Title: An elementary introduction to quantum entanglement and its applications in physics and quantum computer science.
Vendredi 15/02/2019: Jérôme Hénin (IBPC, Sorbonne Université). Title: Collective variable biases: a toolbox for computational experiments in biology.
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